LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# bulk Ti lattice

variable        x index 1
variable        y index 1
variable        z index 1

variable        xx equal 20*$x
variable        xx equal 20*1
variable        yy equal 20*$y
variable        yy equal 20*1
variable        zz equal 20*$z
variable        zz equal 20*1

units           metal
atom_style      atomic

variable       a equal 2.28806
variable       covera equal 1.58111
variable       sqrt3 equal sqrt(3.)
variable       theta equal PI/2.
variable       cos_theta equal round(cos(${theta}))
variable       cos_theta equal round(cos(1.5707963267949))
variable       sin_theta equal round(sin(${theta}))
variable       sin_theta equal round(sin(1.5707963267949))
variable       Dx equal 1.
variable       Dy equal ${covera}
variable       Dy equal 1.58111
variable       Dz equal sqrt(3.)

lattice        custom ${a} a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera}                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  ${cos_theta}  ${sin_theta}                orient z  0 -${sin_theta}  ${cos_theta}                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera}                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  ${cos_theta}  ${sin_theta}                orient z  0 -${sin_theta}  ${cos_theta}                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 ${covera}                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  ${cos_theta}  ${sin_theta}                orient z  0 -${sin_theta}  ${cos_theta}                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  ${cos_theta}  ${sin_theta}                orient z  0 -${sin_theta}  ${cos_theta}                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  -0  ${sin_theta}                orient z  0 -${sin_theta}  ${cos_theta}                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  -0  1                orient z  0 -${sin_theta}  ${cos_theta}                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  -0  1                orient z  0 -1  ${cos_theta}                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  -0  1                orient z  0 -1  -0                spacing ${Dx} ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  -0  1                orient z  0 -1  -0                spacing 1 ${Dy} ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  -0  1                orient z  0 -1  -0                spacing 1 1.58111 ${Dz}                origin 0.25 0.25 0.15
lattice        custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111                basis 0.0 0.0 0.0                basis 0.5 0.5 0.0                basis 0.5 0.833333 0.5                basis 0.0 0.333333 0.5                orient x  1             0             0                orient y  0  -0  1                orient z  0 -1  -0                spacing 1 1.58111 1.73205080756888                origin 0.25 0.25 0.15
Lattice spacing in x,y,z = 2.28806 3.6176745 3.9630362

variable       Xlo equal -round(9./(${a}*${Dx}))
variable       Xlo equal -round(9./(2.28806*${Dx}))
variable       Xlo equal -round(9./(2.28806*1))
variable       Xhi equal  round(9./(${a}*${Dx}))
variable       Xhi equal  round(9./(2.28806*${Dx}))
variable       Xhi equal  round(9./(2.28806*1))
variable       Ylo equal -round(9./(${a}*${Dy}))
variable       Ylo equal -round(9./(2.28806*${Dy}))
variable       Ylo equal -round(9./(2.28806*1.58111))
variable       Yhi equal  round(9./(${a}*${Dy}))
variable       Yhi equal  round(9./(2.28806*${Dy}))
variable       Yhi equal  round(9./(2.28806*1.58111))
variable       Zlo equal -round(3./(${a}*${Dz}))
variable       Zlo equal -round(3./(2.28806*${Dz}))
variable       Zlo equal -round(3./(2.28806*1.73205080756888))
variable       Zhi equal  round(3./(${a}*${Dz}))
variable       Zhi equal  round(3./(2.28806*${Dz}))
variable       Zhi equal  round(3./(2.28806*1.73205080756888))

region         box prism  ${Xlo} ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region         box prism  -4 ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region         box prism  -4 4 ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region         box prism  -4 4 -2 ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region         box prism  -4 4 -2 2 ${Zlo} ${Zhi} 0.0 0.0 0.0
region         box prism  -4 4 -2 2 -1 ${Zhi} 0.0 0.0 0.0
region         box prism  -4 4 -2 2 -1 1 0.0 0.0 0.0

boundary       p p p

create_box      1 box
Created triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0)
  2 by 2 by 1 MPI processor grid
create_atoms    1 box
Created 256 atoms
  using lattice units in triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0)
  create_atoms CPU = 0.000 seconds

pair_style      meam/sw/spline
pair_coeff      * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass            * 47.90

velocity        all create 300.0 376847 loop geom

neighbor        1.0 bin
neigh_modify    every 1 delay 5 check yes

fix             1 all nve

thermo 1
thermo_style    custom step vol etotal press pxx pyy pxz
thermo_modify   format 2 %14.8f
thermo_modify   format 3 %14.8f
thermo_modify   format 4 %14.8f
thermo_modify   format 5 %14.8f
thermo_modify   format 6 %14.8f
thermo_modify   format 7 %14.8f


timestep        0.002
thermo          10

run             2000
Neighbor list info ...
  update: every = 1 steps, delay = 5 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 6 5 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/sw/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/sw/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 3.858 | 3.858 | 3.858 Mbytes
   Step         Volume         TotEng         Press           Pxx            Pyy            Pxz      
         0   2099.44698923   141.95084453 2770269.20500732 1849461.67282887 4612443.51948808  -200.92314181
        10   2099.44698923   136.33077653 1958557.36795408 2434513.67914763 1325202.13170667 -68176.03310424
        20   2099.44698923   140.14870590 2034227.20290596 2181759.00797869 1957240.30079099 -24556.64622746
        30   2099.44698923   141.93445362 2143757.61334881 2130997.29062662 2194778.91443186 -2919.77630181
        40   2099.44698923   142.77365516 2147955.66088040 2109635.72653706 2156587.62644742 -14244.60118813
        50   2099.44698923   142.87043233 2033334.38628833 1937442.59449175 2075504.44619994 37419.59959355
        60   2099.44698923   142.38830676 2138363.39987169 2004531.45133575 2210079.04632873 -163393.77296846
        70   2099.44698923   142.29741561 2074195.97510078 2006685.04815312 2111763.84115463 77094.68966760
        80   2099.44698923   142.49220468 2123101.40630225 2047646.63928832 2197988.27561440 -18271.98124070
        90   2099.44698923   142.67434162 2223896.82123525 2253076.13758849 2250603.62272579 -114786.38067492
       100   2099.44698923   144.11596935 2221059.47057347 2166972.05033401 2124132.88129360 14103.01464350
       110   2099.44698923   144.59582155 2178294.89836371 2136419.99948096 2293362.65354383 83796.79380109
       120   2099.44698923   145.31467921 2088728.12433774 2073042.17194525 2099497.34358516 18785.33874898
       130   2099.44698923   145.06214272 2057214.50998047 1975241.78773798 2142250.09661757 12591.75358550
       140   2099.44698923   146.28976141 2096554.50714041 2077376.79791019 2142990.52214906 -16791.54385812
       150   2099.44698923   144.80731478 2087150.62683918 2191868.17773523 2168208.12598483 -14365.74223176
       160   2099.44698923   145.18230266 2159234.15408580 2119660.90519269 2188266.39986483 -80465.21876555
       170   2099.44698923   145.79888252 2017869.97022458 2064331.05014382 1942513.99621364 25331.49140276
       180   2099.44698923   146.27160994 2130307.51823101 2094999.32517748 2178097.30498862 62391.17754372
       190   2099.44698923   146.32542554 2124318.95029165 2214623.23659909 2082878.63036191 14551.70875737
       200   2099.44698923   145.73872298 2042854.40973869 2024038.60437399 1915826.45551365 -71026.91764224
       210   2099.44698923   145.76568225 2092101.45554806 1983388.98993370 2303152.68801411 -73909.73010597
       220   2099.44698923   146.64904419 2090212.89038279 2042185.53538746 2115055.60532560 -153112.29584318
       230   2099.44698923   147.09053340 2084690.04858681 2031410.13404116 2211340.69045831 77369.53366492
       240   2099.44698923   147.67271853 2183052.86060754 2223423.96234103 2134816.50040790 -28488.09896454
       250   2099.44698923   148.33439298 2147377.33501386 2130068.16925358 2202199.30403281 -69590.71932265
       260   2099.44698923   147.93766985 1960315.29017707 1885818.49153399 1963070.63466385  -304.74207464
       270   2099.44698923   148.42074323 2136915.72369958 2002301.03150437 2181853.47259660 32891.51187756
       280   2099.44698923   148.83182039 2113177.87179107 2106572.69813513 2025541.98226176 43884.75263681
       290   2099.44698923   149.84123587 2066057.87938847 2120536.41652421 2036036.27802384 -7753.03550030
       300   2099.44698923   149.93519488 2082917.77052997 2215396.92339865 1930080.36365132 53283.89373792
       310   2099.44698923   150.75843446 2092470.86960937 2117852.59481063 2136827.27534212 -1569.53945649
       320   2099.44698923   151.20710387 2058465.58471811 2080842.80934031 2044743.13738705 -50352.29022320
       330   2099.44698923   152.02079947 2082586.16120456 2077785.24127540 2080243.44467767 -23505.10974102
       340   2099.44698923   151.94256411 2138640.79109189 2205134.92688846 2073382.51330172 -6346.14896403
       350   2099.44698923   153.35120137 2049296.08564107 2048099.01481015 2015276.01240142 50311.76483843
       360   2099.44698923   152.18557005 2179623.03566902 2166151.50942126 2166314.82981672 -9944.36477934
       370   2099.44698923   153.13753244 2077401.52438283 2112096.89379137 1950942.85039910 47066.87229881
       380   2099.44698923   153.08647659 2176530.90642283 2261131.27063450 2157678.11405844 -24995.41302255
       390   2099.44698923   155.24509173 2033974.69202180 2115192.39498879 1952897.09183643  6715.22283440
       400   2099.44698923   154.20793035 2025032.28456425 2141991.33897200 1914474.96773135 62202.43565548
       410   2099.44698923   154.94234461 1996133.65762731 1974020.15046901 1996940.07884260   239.74906146
       420   2099.44698923   154.99405444 2064983.96082068 1918497.27779035 2158170.05680229  5085.80305921
       430   2099.44698923   153.91000310 2207981.74818522 2278997.68895500 2247746.90343778 60886.21505091
       440   2099.44698923   153.52617582 2093267.92694548 2111990.93489840 2002795.19296691 35059.46041020
       450   2099.44698923   153.14138095 2095959.88265135 2028364.62675497 2182407.21039516 64933.12797967
       460   2099.44698923   153.25625074 1980636.76405223 1956318.99832973 2042506.35203898 -87295.45961447
       470   2099.44698923   153.32728915 2120132.83496282 2083262.56294551 2085135.52248661  6129.44292274
       480   2099.44698923   153.73432577 2140771.27971295 2241489.04786541 2050362.67696813 20490.93815606
       490   2099.44698923   154.27692159 2076056.78527870 2040574.26951869 2135225.80445834 -76411.31637446
       500   2099.44698923   156.07088715 2099340.68853421 1926544.45359856 2231296.56154476 100291.40590457
       510   2099.44698923   156.50466217 1949722.86446108 2068961.44409942 1847132.64447129 -47563.38576439
       520   2099.44698923   157.05444228 2093777.44522219 2146198.75329716 2133612.82068735 74969.01818818
       530   2099.44698923   157.57378530 2104527.31449801 2132478.65376551 2075541.58207682 -58484.97078342
       540   2099.44698923   158.67711066 2117188.11928639 2116620.04542569 2078118.06326940 -108065.99501862
       550   2099.44698923   158.95061927 2059377.86870272 1980498.41740832 2058363.35302214 12860.84028312
       560   2099.44698923   159.98958129 2057666.66056769 1977984.93347153 2065185.53088059 54024.15044033
       570   2099.44698923   159.82938743 2209283.92932835 2141727.76739869 2253168.42037035 57168.07730734
       580   2099.44698923   160.16097815 2201221.88679673 2178123.88556475 2142749.26527583 61567.91933711
       590   2099.44698923   160.68461330 2108521.35182808 2068005.82535371 2185032.97221020 18721.18664771
       600   2099.44698923   162.32439834 2129658.75091172 2255216.70574375 2108837.41922890 -13836.98391707
       610   2099.44698923   161.59493385 2042649.48307440 2167095.12527293 2002424.40351622 184496.43659287
       620   2099.44698923   163.37579126 2001720.22385182 2017646.37774617 1944251.06205451  5419.38585783
       630   2099.44698923   163.86255768 2035965.35070677 2019766.48485032 2054473.72390425 78943.70494537
       640   2099.44698923   164.98964955 2096345.18453820 2085572.52441868 2158684.02722136 -73211.90304728
       650   2099.44698923   166.09574825 2080338.54888102 2184763.88334292 1977847.56719280 -21877.95251008
       660   2099.44698923   166.78470666 2103943.86876853 2113693.33900541 2067018.12566842 83968.90841454
       670   2099.44698923   168.09772723 2133099.93439815 2136351.76181019 2158481.71726508 -13313.79163956
       680   2099.44698923   168.24486649 2177430.99825555 2265167.61894202 2206396.90534117 43649.68119869
       690   2099.44698923   168.72695149 2114640.72766706 2176606.84595468 2112852.32216747 -75135.50538539
       700   2099.44698923   167.88257187 2093408.75342694 2138094.39377127 2136613.02658061 -105002.78835751
       710   2099.44698923   167.75634361 2066538.30122824 2117042.11369722 2127053.06679536 43149.64771756
       720   2099.44698923   166.58946581 2094309.01759666 2239754.30443212 2029625.35996886 63112.03159431
       730   2099.44698923   166.82458260 2212387.31017953 2069677.20132766 2273089.95568754 55495.81333102
       740   2099.44698923   165.48101689 2050482.40780946 2002755.12864853 2069356.08081930 31111.46287971
       750   2099.44698923   164.93065730 2031821.24315826 2057364.08940015 2006846.06214236 -29235.03231362
       760   2099.44698923   167.55334963 1956078.10396709 2100602.68410714 1868246.34151222 111746.57194698
       770   2099.44698923   168.39695806 2093927.12967641 2222911.23544807 2073684.13756695   724.78522119
       780   2099.44698923   169.13741803 2113405.67294323 2068943.63268828 2070131.17337881 58270.15640700
       790   2099.44698923   170.04126917 2143676.56520640 2154078.81069506 2157484.50342236 -67208.32065598
       800   2099.44698923   169.64262536 2065164.88027578 2111627.03908384 1990069.70409840 34729.31604813
       810   2099.44698923   169.41046921 2169019.00995649 2167980.87124621 2088519.19924936 -28164.20673609
       820   2099.44698923   169.72002206 2080619.87196088 2075250.46004936 2042072.67460314 15273.05819778
       830   2099.44698923   168.53873423 2065563.35937253 1991308.28805170 1970436.12373027 -63515.73878227
       840   2099.44698923   168.54739036 2021834.03528846 2087060.85031056 1981829.55302620 16779.62572767
       850   2099.44698923   168.51806378 2077676.80287660 2099539.89217897 2068485.82426508 -20594.45539048
       860   2099.44698923   169.42743177 2168918.18054087 2202438.58356645 2152716.31762359 59460.58545828
       870   2099.44698923   169.63322914 2061736.66634498 1980693.36799158 2132979.60310993 -37772.34868626
       880   2099.44698923   170.45624301 2009837.80636729 2121542.80739179 1949004.88748920 -10569.30134754
       890   2099.44698923   170.05134939 2074999.66359348 2058354.44538595 2031538.22061471 -1098.08337167
       900   2099.44698923   170.39823643 2023743.91293888 2065075.43855655 1888090.02912076 -24388.48521299
       910   2099.44698923   170.10840165 2085537.50942836 2123843.89641577 1979450.97260904 24753.91443210
       920   2099.44698923   169.64353649 2234137.39358437 2276401.74080511 2251997.23944103 69168.09287445
       930   2099.44698923   169.65172782 2164960.57659674 2183724.92657521 2277670.21140181 -16283.03733563
       940   2099.44698923   170.08880747 2090003.76690355 2067828.18872791 1985947.38749894 -46636.99641670
       950   2099.44698923   170.10007209 2085402.12059787 2025904.51670662 2095090.70767771  4379.16540136
       960   2099.44698923   169.73573512 2048079.93547907 2029177.27482456 2032824.42395356 -99414.52445129
       970   2099.44698923   170.31381484 2134456.66727564 2197574.05808945 2019238.01927594 -49549.03174338
       980   2099.44698923   169.93519776 2095954.63135218 2006353.81451560 2070522.72050992 -39132.35656027
       990   2099.44698923   169.34251918 2199062.30496746 2271036.01203706 2183327.57703514 -12844.02372210
      1000   2099.44698923   169.48687415 2133326.89156077 2091816.27216882 2180286.39851527 -75399.94945963
      1010   2099.44698923   170.82350573 1989902.33773568 2028929.33762507 2036582.25869336 -44608.81790749
      1020   2099.44698923   170.84747681 2084632.19843771 2021815.40481851 2097936.17779968 -165369.94483763
      1030   2099.44698923   171.54476258 2018445.33556223 2094290.99720047 1946071.93982764 -21803.48278964
      1040   2099.44698923   170.99760502 2029574.74922255 2214950.59772551 1945582.19689447 -28710.05219034
      1050   2099.44698923   170.56722349 2063671.86609354 2118277.87264438 2086683.51900413 35592.64787016
      1060   2099.44698923   170.59287723 2041724.19959460 2062581.88529502 2035727.52314494 -68477.97740981
      1070   2099.44698923   170.13946667 2192629.11966175 2116615.52455925 2296794.72323925 -34991.37146033
      1080   2099.44698923   172.87529380 2149730.17272026 2040105.19448616 2231481.55462672 45737.31876660
      1090   2099.44698923   171.20364854 2083584.52864307 2112147.15201636 1998850.01081652  3200.57225716
      1100   2099.44698923   171.50476579 2081337.93949053 2054132.14557166 2166032.32990495 -34611.36323903
      1110   2099.44698923   171.90824343 2089307.49552335 2247881.94275032 2011426.31741397 14576.63768600
      1120   2099.44698923   172.25088483 2063628.89443849 2053413.64751150 2155708.69873172 53699.83197868
      1130   2099.44698923   172.38420434 1991980.43457435 1823251.04716316 2062780.45114367 -39549.68532630
      1140   2099.44698923   171.67950744 2066090.70415195 2046701.45141799 2072480.35141349 -74241.43210986
      1150   2099.44698923   172.12462187 2232941.24495134 2156737.69824729 2145649.92620578 -90151.62227620
      1160   2099.44698923   171.49345713 2149050.24782392 2111295.40229876 2203788.85730169 -21425.17562664
      1170   2099.44698923   171.83692785 2201463.23729260 2254046.18487087 2177098.24205543 -17688.96202730
      1180   2099.44698923   171.43986922 2110772.36087741 2145739.40907083 2047614.87737060 92836.89385806
      1190   2099.44698923   171.14848097 2041119.42935063 2130166.00006299 2059314.49297379 90208.80245296
      1200   2099.44698923   171.36963554 2179266.39788619 2063457.39606718 2189401.19839767 22141.39924508
      1210   2099.44698923   171.80750357 1924170.37877623 1945481.29732699 1954748.86597811 -76304.95736616
      1220   2099.44698923   172.05238913 2141810.39744510 2147322.16942218 2200151.36662525 -21661.22046509
      1230   2099.44698923   171.78318896 2154770.75408916 2112201.90659765 2273875.57663187 18529.59737738
      1240   2099.44698923   171.35501083 2107890.84800784 2020481.33894440 2109883.32491750 105381.78833375
      1250   2099.44698923   171.71004214 2131647.84119830 2151633.05980958 2172132.65907743 -24262.43925874
      1260   2099.44698923   172.17944019 2104710.85583154 2158298.46676372 2130718.57687986 -74167.97780886
      1270   2099.44698923   172.54761160 2140613.17108652 2115524.34821467 2126506.52770184 -24940.53667261
      1280   2099.44698923   172.36339235 2131165.68857122 2265292.19169999 2033148.35594061 14792.54023895
      1290   2099.44698923   173.42115526 2070661.22690686 2057558.28813101 2043061.03862416 -1147.39397721
      1300   2099.44698923   174.96700175 2072967.34306906 2086703.15381836 2115266.22191057 -67044.63677982
      1310   2099.44698923   174.32214526 2114128.59800533 2296589.88547422 2120132.87143706 -10053.80397222
      1320   2099.44698923   174.07488369 2094733.18033420 2288570.30316642 1886973.34036496 -7624.31666344
      1330   2099.44698923   174.14081857 2054002.75737855 2043024.56299698 1980352.82207606 38082.21837472
      1340   2099.44698923   174.44448628 2146110.57233536 2006897.66099683 2353526.85138498  1845.17188917
      1350   2099.44698923   174.26050316 2067640.85320447 2042269.70351348 2102899.65941103   935.96506377
      1360   2099.44698923   173.41789387 2105826.14191650 1957621.65740587 2113434.96213294 -1593.27453063
      1370   2099.44698923   173.56664806 2110605.26694222 2013940.07851993 2263410.69847703 -5821.83237962
      1380   2099.44698923   172.70926745 2042199.77048932 1951818.49387308 2128108.84971520 -45902.67058051
      1390   2099.44698923   173.65625526 2068380.32868558 2098411.52394074 2069382.21969995 151610.90112468
      1400   2099.44698923   173.51143155 2062083.12922013 2185832.37348186 1989032.62429768 54926.04975943
      1410   2099.44698923   173.23776142 1981127.69673906 1932984.57828776 2009293.46935347 -76708.98909099
      1420   2099.44698923   173.69761030 2052551.86933827 2107563.25923553 2004221.09453001 -30196.45713548
      1430   2099.44698923   174.77951933 2135434.58625306 2287794.44873385 2046081.57095985 93715.56587209
      1440   2099.44698923   175.67169721 2205290.10088562 2072224.20302976 2324594.54182998 -20686.42486096
      1450   2099.44698923   175.61017967 1998257.13691418 2025275.29726561 1908655.16608979 -9137.30197868
      1460   2099.44698923   175.62751666 2108281.48158657 2268201.50212491 2002166.71928430 -47876.82808168
      1470   2099.44698923   176.32747741 2068341.81120988 2169060.31184338 1973109.01553375 19303.11213974
      1480   2099.44698923   176.80835043 2155978.37584214 2127187.86678842 2070794.15663023 39673.46729758
      1490   2099.44698923   176.68600312 2188375.53504290 2214120.65526451 2143507.55431161 -15450.93004132
      1500   2099.44698923   175.95439027 2196734.95687277 2063680.16153168 2087897.63402475 46146.47936932
      1510   2099.44698923   176.59389327 2214808.58570938 2263169.33823512 2192735.62652153 82692.55815937
      1520   2099.44698923   176.81459600 2194061.07326721 2307317.95831739 2175242.78474272 14234.88141123
      1530   2099.44698923   176.14186084 2038022.96668928 1992560.99505316 1976025.34251725 -9561.47418230
      1540   2099.44698923   177.31255795 2111285.62505891 2128477.33042665 2094775.66599865 26291.03755390
      1550   2099.44698923   176.59310516 2028958.17010471 1990850.62479476 2013911.33748573 -51018.07014661
      1560   2099.44698923   177.25980003 2060023.49684308 1884587.55623812 2203209.02135071 -24227.86371422
      1570   2099.44698923   177.96596469 2119057.76915053 2132714.80244730 2219978.73213703  -352.38965594
      1580   2099.44698923   178.23677016 2064142.10284053 2100436.85231675 2025755.63007039 -89016.74049091
      1590   2099.44698923   178.33755236 1947341.75252989 2020192.30770521 1923076.76132373 -26002.67230389
      1600   2099.44698923   178.68654816 2040369.68757767 2037218.04877919 2028260.71766489 -19050.81509039
      1610   2099.44698923   178.19316594 2084552.32522467 1875696.40565339 2243397.33065995 -2783.52949821
      1620   2099.44698923   178.28134269 2056036.48547021 1969899.65784729 2114989.05392182 -1446.54950096
      1630   2099.44698923   178.65355420 2115000.46787731 2153834.84690233 2072610.10254879 -21736.36969780
      1640   2099.44698923   178.24403128 2250722.24195341 2277057.14959255 2228121.11622471 63931.70975535
      1650   2099.44698923   177.73825100 2099649.19640850 2008291.08587733 2071737.23869837 130856.05736624
      1660   2099.44698923   179.68875956 2127045.49498063 2085469.61636844 2161913.10918650 -92135.00919330
      1670   2099.44698923   180.55667528 2117138.02120286 2006310.67581445 2082456.52824916 47887.64051450
      1680   2099.44698923   180.15098109 2015779.33825653 2099869.66490391 2037307.72370856 41560.65057812
      1690   2099.44698923   180.42109290 2262229.92431387 2258761.94898087 2341517.28325773 53023.80831488
      1700   2099.44698923   181.56939092 2114686.40385640 2097597.73379938 2132519.12433336 62470.03252217
      1710   2099.44698923   180.98182439 2065877.56538358 2281583.18164739 2077258.92485377  8789.60953698
      1720   2099.44698923   181.41524316 1997790.49045740 2047811.03731431 1977660.27131616 -76379.39820525
      1730   2099.44698923   181.63682243 2138474.99043751 2052821.96948618 2111663.29888867 70732.70136485
      1740   2099.44698923   181.96706425 2054876.16085657 1966286.78681424 2057213.42676826 154877.46214825
      1750   2099.44698923   182.81511610 2081932.57032860 2112012.42831332 2005270.08980726 -10253.46244491
      1760   2099.44698923   183.06182876 2200930.45658851 2193591.81463303 2186817.29571545  9978.14195706
      1770   2099.44698923   184.91597257 2093311.91291331 1965812.59350085 2097015.30431495 -53485.96082421
      1780   2099.44698923   185.08232021 2121914.90835911 2227211.58912185 2073045.88229770 26683.73843320
      1790   2099.44698923   185.28232055 2084197.80125133 1973875.44420362 2163718.71991542 -46212.17839489
      1800   2099.44698923   185.67230653 2202772.92720025 2231278.85930786 2202116.33033863 93922.81855164
      1810   2099.44698923   186.00699005 2025311.94422202 1929914.82161287 2004651.03282933 45831.40733013
      1820   2099.44698923   186.76479513 2090999.00961502 2062440.54869736 2087485.68028575 33359.93090504
      1830   2099.44698923   187.05713571 2200161.44946354 2187538.91054014 2304238.85283624 26162.52419947
      1840   2099.44698923   187.58901882 2227788.20015121 2249069.52962622 2254780.80333135 -8762.36414918
      1850   2099.44698923   186.63439733 2172173.01566150 2141141.66305651 2188629.16983593 24313.70378564
      1860   2099.44698923   188.36787481 1961951.45072486 1940210.41410906 2006017.60063594 -67305.37519965
      1870   2099.44698923   188.97218212 2127178.58310921 2158313.32964119 2131957.97270859 -40213.63788732
      1880   2099.44698923   189.95480856 2141144.81592369 2110009.41058336 2120085.79594045 41233.52980757
      1890   2099.44698923   189.22730061 2043840.92109624 1943260.70053470 2103168.13459172 14070.23811626
      1900   2099.44698923   189.25656120 2080009.67344227 2141461.82739822 2079257.96745045 -67277.73514984
      1910   2099.44698923   189.16855131 2123973.74132399 2120146.48814410 2102974.69016021 -2673.27986638
      1920   2099.44698923   189.33300276 2196517.67242417 2196136.58039203 2191634.77825607 -106683.89497667
      1930   2099.44698923   188.58320256 2178459.38085402 2132538.12243911 2300002.16927822 10933.93690736
      1940   2099.44698923   189.59058205 2064758.18861534 2070253.67242576 2025795.57085788 -58258.80016159
      1950   2099.44698923   189.57443060 1996923.95326398 1940312.62789113 1993752.77815092 22515.45323057
      1960   2099.44698923   189.76615980 2052226.50766685 1974462.07517601 2026126.48403509 72921.02414418
      1970   2099.44698923   188.93101937 2098087.79388731 1984823.25032871 2032812.88451735  8831.42414509
      1980   2099.44698923   190.01913472 2077315.15545458 2128505.04892891 1948582.72343352 -17966.59527282
      1990   2099.44698923   189.64331329 2082677.33328836 2093835.38708313 2100543.87539013 15349.01438063
      2000   2099.44698923   189.34400614 2075903.58615841 1915030.35717156 2221241.93206397 -69239.70900251
Loop time of 23.2962 on 4 procs for 2000 steps with 256 atoms

Performance: 14.835 ns/day, 1.618 hours/ns, 85.851 timesteps/s, 21.978 katom-step/s
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.099     | 23.099     | 23.1       |   0.0 | 99.15
Neigh   | 0.1338     | 0.13473    | 0.13581    |   0.2 |  0.58
Comm    | 0.046095   | 0.047331   | 0.048475   |   0.5 |  0.20
Output  | 0.0056511  | 0.0059203  | 0.0067023  |   0.6 |  0.03
Modify  | 0.0025324  | 0.0026458  | 0.0028537  |   0.2 |  0.01
Other   |            | 0.006341   |            |       |  0.03

Nlocal:             64 ave          66 max          61 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost:        1075.75 ave        1093 max        1064 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Neighs:         4453.5 ave        4642 max        4225 min
Histogram: 1 0 0 0 1 0 0 1 0 1
FullNghs:         8907 ave        9266 max        8455 min
Histogram: 1 0 0 0 1 0 0 1 0 1

Total # of neighbors = 35628
Ave neighs/atom = 139.17188
Neighbor list builds = 396
Dangerous builds = 386

Total wall time: 0:00:23
